Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster Session I

CPP 20.23: Poster

Monday, March 12, 2018, 17:30–19:30, Poster A

Event-chain simulations of many semiflexible polymers — •Tobias A. Kampmann and Jan Kierfeld — TU Dortmund University, Germany

We applied the extended, parallel EC algorithm to a system of many (semiflexible) harmonic chains, where the simulation efficiency is comparable to optimized molecular dynamics simulations, while still incorporating the essential features of the actual dynamics. This novel algorithm allows the simulation of melts of hard needle polymers - chains of infinitely thin rods - where reptational behaviour can be clearly observed. When the polymers interact via a short range, attractive square well potential bundled structures arise. It is not known, neither experimentally nor theoretically, what the actual thermodynamic equilibrium state of such a system is and whether this state can be achieved kinetically at all, depending on the initial conditions. Possible equilibrium structures are a single thick bundle or networks of smaller bundles. In any case, tightly packed bundles are created, which are difficult to equilibrate with traditional local moves. The use of EC algorithms thus appears to be advantageous.